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BioLiP

PDB CCD ID: JOD
Number of entries in BioLiP: 1
Chemical formula: C9 H13 N O3
InChI: InChI=1S/C9H13NO3/c11-8-10-6-1-3-9(12,4-2-6)7(10)5-13-8/h6-7,12H,1-5H2/t6-,7-,9-/m0/s1
InChIKey: MSUGLWGWBLRILS-ZKWXMUAHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C1CC2(CCC1N3C2COC3=O)O
OpenEye OEToolkits 2.0.6C1CC2(CCC1N3[C@H]2COC3=O)O
CACTVS 3.385OC12CCC(CC1)N3[CH]2COC3=O
ACDLabs 12.01C2C1C3(O)CCC(N1C(O2)=O)CC3
CACTVS 3.385OC12CCC(CC1)N3[C@H]2COC3=O
Name:(5S,8R,8aS)-8-hydroxyhexahydro-3H-5,8-ethano[1,3]oxazolo[3,4-a]pyridin-3-one
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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